(4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

C23H19BrN2O2 — CID 135911199

IUPAC(4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCc1noc2c1[C@H](c1cccc(Br)c1)C1=C(C[C@H](c3ccccc3)CC1=O)N2
InChIInChI=1S/C23H19BrN2O2/c1-13-20-21(15-8-5-9-17(24)10-15)22-18(25-23(20)28-26-13)11-16(12-19(22)27)14-6-3-2-4-7-14/h2-10,16,21,25H,11-12H2,1H3/t16-,21-/m0/s1
InChIKeyACQYNELHLXNPJA-KKSFZXQISA-N
MW435.32 g/mol
LogP5.70
Rot. Bonds2

About (4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

(4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 135911199) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is (4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID135911199
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name(4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCc1noc2c1[C@H](c1cccc(Br)c1)C1=C(C[C@H](c3ccccc3)CC1=O)N2
InChIInChI=1S/C23H19BrN2O2/c1-13-20-21(15-8-5-9-17(24)10-15)22-18(25-23(20)28-26-13)11-16(12-19(22)27)14-6-3-2-4-7-14/h2-10,16,21,25H,11-12H2,1H3/t16-,21-/m0/s1
InChIKeyACQYNELHLXNPJA-KKSFZXQISA-N
XLogP5.70
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,7R)-3-methyl-4-(3-methylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911188
(4S,7S)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911363
(4R,7S)-4-(4-hydroxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911220
7-(4-chlorophenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910946
(4S,7R)-3-methyl-4-(4-methylsulfanylphenyl)-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135883573
(4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911308
(4S,7R)-4-(2-fluorophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136793530
methyl 4-[(4R,7S)-3-methyl-5-oxo-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
CID 136762039
(4S,7S)-7-(3,4-dimethoxyphenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911331
4-(2,4-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910939
(4R,7S)-4-(2,4-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135883568
(4S,7S)-4-(4-bromo-3-fluorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136689397

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 135911199) is (4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is Cc1noc2c1[C@H](c1cccc(Br)c1)C1=C(C[C@H](c3ccccc3)CC1=O)N2.
What is the InChIKey of (4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is ACQYNELHLXNPJA-KKSFZXQISA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-13-20-21(15-8-5-9-17(24)10-15)22-18(25-23(20)28-26-13)11-16(12-19(22)27)14-6-3-2-4-7-14/h2-10,16,21,25H,11-12H2,1H3/t16-,21-/m0/s1.
What are the key properties of (4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
(4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 435.32 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135911199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).